CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198242 (2541162)

Formula C₂₄H₁₆Cl₂F₃N₃O₂

MW 506.31

InChIKey YUPJIFOWFABVFW-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 7.2482

PSA 67.15

MR 124.774

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.83808

PM7_Total_Energy_ev -6243.06774

PM7_Electronic_Energy_ev -47065.51236

PM7_Dipole_Debye 5.29865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 468.78

PM7_COSMO_Volue_cubic_ang 542.5

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 6.929

PM7_Global_Hardness_ev 3.4645

PM7_Global_Softness_ev 0.2886419396738346

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.866125

PM7_Electrophilicity_ev 3.835933071150238

OPENEYE_Name 4-[4-[(3,4-dichloroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid

SMILES c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)Cl)Cl)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)Cl)Cl)c1ccc(cc1)C(F)(F)F

InChI 1/C24H16Cl2F3N3O2/c25-20-10-7-18(11-21(20)26)30-12-16-13-32(19-8-5-17(6-9-19)24(27,28)29)31-22(16)14-1-3-15(4-2-14)23(33)34/h1-11,13,30H,12H2,(H,33,34)/f/h33H

InChI_3D 1S/C24H16Cl2F3N3O2/c25-20-10-7-18(11-21(20)26)30-12-16-13-32(19-8-5-17(6-9-19)24(27,28)29)31-22(16)14-1-3-15(4-2-14)23(33)34/h1-11,13,30H,12H2,(H,33,34)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,16,15,18,17,19,20,21,22,24,33,34,30,31,32,27,25,26,28,29/E:(1,2)(3,4)(5,6)(8,9)(27,28,29)(33,34)/F:1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,16,15,18,17,19,20,21,22,24,33,34,30,31,32,27,25,26,29,28/E:(1,2)(3,4)(5,6)(8,9)(27,28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;;s1d2;s3d4;s5d6;d12;s7d8;s9d11;s10;s11d19;s13s16;s14;s16;s15;d21;s12s17s25;s18s23;d22;s22;s24;s24;s24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s27;s29;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3598,-3.3397,0;-.9583,-4.2556,0;.2272,-2.6384,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0411,-4.3634,0;.639,-3.5554,0;-.3065,.9518,0;-4.1211,2.1895,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;.4426,-5.2792,0;1.6332,-3.6626,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.857,-3.2861,0;-1.2539,-4.6588,0;.5211,-2.2338,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;

Duplicates CHEMBL5198242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.sdf

Formula	C₂₄H₁₆Cl₂F₃N₃O₂
MW	506.31
InChIKey	YUPJIFOWFABVFW-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	7.2482
PSA	67.15
MR	124.774
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.83808
PM7_Total_Energy_ev	-6243.06774
PM7_Electronic_Energy_ev	-47065.51236
PM7_Dipole_Debye	5.29865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	468.78
PM7_COSMO_Volue_cubic_ang	542.5
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	6.929
PM7_Global_Hardness_ev	3.4645
PM7_Global_Softness_ev	0.2886419396738346
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.866125
PM7_Electrophilicity_ev	3.835933071150238
OPENEYE_Name	4-[4-[(3,4-dichloroanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2c(cn(n2)c3ccc(cc3)C(F)(F)F)CNc4ccc(c(c4)Cl)Cl)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nn(cc1CNc1ccc(c(c1)Cl)Cl)c1ccc(cc1)C(F)(F)F
InChI	1/C24H16Cl2F3N3O2/c25-20-10-7-18(11-21(20)26)30-12-16-13-32(19-8-5-17(6-9-19)24(27,28)29)31-22(16)14-1-3-15(4-2-14)23(33)34/h1-11,13,30H,12H2,(H,33,34)/f/h33H
InChI_3D	1S/C24H16Cl2F3N3O2/c25-20-10-7-18(11-21(20)26)30-12-16-13-32(19-8-5-17(6-9-19)24(27,28)29)31-22(16)14-1-3-15(4-2-14)23(33)34/h1-11,13,30H,12H2,(H,33,34)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,16,15,18,17,19,20,21,22,24,33,34,30,31,32,27,25,26,28,29/E:(1,2)(3,4)(5,6)(8,9)(27,28,29)(33,34)/F:1,2,3,4,5,6,9,7,8,10,11,23,12,13,14,16,15,18,17,19,20,21,22,24,33,34,30,31,32,27,25,26,29,28/E:(1,2)(3,4)(5,6)(8,9)(27,28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;;s1d2;s3d4;s5d6;d12;s7d8;s9d11;s10;s11d19;s13s16;s14;s16;s15;d21;s12s17s25;s18s23;d22;s22;s24;s24;s24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s27;s29;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-1.3598,-3.3397,0;-.9583,-4.2556,0;.2272,-2.6384,0;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;4.1777,1.8781,0;;2.2648,1.2595,0;-.7722,-2.5306,0;.0411,-4.3634,0;.639,-3.5554,0;-.3065,.9518,0;-4.1211,2.1895,0;-.5888,-.8082,0;5.1291,2.1857,0;.5008,1.5426,0;1.3133,.9518,0;-1.1777,-1.6165,0;-4.3294,3.1676,0;-4.864,1.5201,0;4.8215,3.1372,0;5.4368,1.2342,0;6.0806,2.4934,0;.4426,-5.2792,0;1.6332,-3.6626,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-1.857,-3.2861,0;-1.2539,-4.6588,0;.5211,-2.2338,0;1.2949,-.4049,0;-.993,-.5138,0;-.1847,-1.1027,0;-1.6749,-1.5636,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5198242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198242.sdf